5WMD

N-terminal bromodomain of BRD4 in complex with OTX-015

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1271
Spacegroup name	P 21 21 21
Unit cell lengths	36.865, 44.567, 77.846
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.220 - 1.270
R-factor	0.146
Rwork	0.145
R-free	0.17000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wma
RMSD bond length	0.012
RMSD bond angle	1.541
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.220
High resolution limit [Å]	1.180	1.180
Rmerge	0.037	0.239
Number of reflections	40196
<I/σ(I)>	25.5
Completeness [%]	93.6
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M Bis-Tris, pH 7.5, 19% PEG3350, 0.2 M lithium sulfate